Conformational and NBO analysis of bicyclo[3.1.0] hexane systems. All roads lead to boats

SZAJNMAN, SERGIO H.; RODRIGUEZ, JUAN B. ; VALLEJOS, MARGARITA M.; DE DIEGO SAADIA, SHEILA I.

Montevideo

Conferencia; Expanding the Frontiers of Science: A Transdisciplinary Approach; 2022

In an attempt to rationalize the tendency of bicyclo[3.1.0]hexane systems to adopt a boat-like conformers, we mapped the energy landscapes of the complete conformational space of these moieties. Therefore, we carried out an NBO analysis, which allowed us to rationalize the interactions present in the molecule that force molecule to assume this boat-like preferred conformation. These findings will undoubtedly be an important tool for designing new conformationally restricted nucleosides